3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid

C28H22ClFN6O2 — CID 68646663

About 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68646663) has the molecular formula C28H22ClFN6O2 and a molecular weight of 528.98 g/mol. Its IUPAC name is 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 68646663
• Molecular Formula: C28H22ClFN6O2
• Molecular Weight: 528.98 g/mol
• Exact Mass: 528.15
• IUPAC Name: 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2nc3ccccc3[nH]2)c1
• InChI: InChI=1S/C28H22ClFN6O2/c29-21-15-19(9-10-22(21)30)33-28-32-16-20(18-5-3-4-17(14-18)8-11-26(37)38)27(36-28)31-13-12-25-34-23-6-1-2-7-24(23)35-25/h1-11,14-16H,12-13H2,(H,34,35)(H,37,38)(H2,31,32,33,36)
• InChIKey: WMEFGTYSZHJUJL-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.98
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68646663) is 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2nc3ccccc3[nH]2)c1.

What is the InChIKey of 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is WMEFGTYSZHJUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6O2/c29-21-15-19(9-10-22(21)30)33-28-32-16-20(18-5-3-4-17(14-18)8-11-26(37)38)27(36-28)31-13-12-25-34-23-6-1-2-7-24(23)35-25/h1-11,14-16H,12-13H2,(H,34,35)(H,37,38)(H2,31,32,33,36).

What are the key properties of 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid?

3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 528.98 g/mol, XLogP of 6.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68646663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).